3-benzylsulfanyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole

C13H13F3N2S — CID 164931926

IUPAC3-benzylsulfanyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1cn(CC(F)(F)F)nc1SCc1ccccc1
InChIInChI=1S/C13H13F3N2S/c1-10-7-18(9-13(14,15)16)17-12(10)19-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3
InChIKeyWHEASHUDVYGYNH-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.05
Rot. Bonds4

About 3-benzylsulfanyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole

3-benzylsulfanyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 164931926) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID164931926
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Name3-benzylsulfanyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1cn(CC(F)(F)F)nc1SCc1ccccc1
InChIInChI=1S/C13H13F3N2S/c1-10-7-18(9-13(14,15)16)17-12(10)19-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3
InChIKeyWHEASHUDVYGYNH-UHFFFAOYSA-N
XLogP4.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 3-benzylsulfanyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole (CID 164931926) is 3-benzylsulfanyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 3-benzylsulfanyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 3-benzylsulfanyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole is Cc1cn(CC(F)(F)F)nc1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is WHEASHUDVYGYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c1-10-7-18(9-13(14,15)16)17-12(10)19-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
3-benzylsulfanyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 286.32 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 164931926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).